Strontium - PAW dataset for Abinit

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Abinit v5.9.2
Atompaw v2.2
Atompaw2Abinit v3.2.1
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LDA
--------------------------------
FCC : a0=5.79 Ang,   K0=14.5 GPa
BCC : a0=4.57 Ang,   K0=14.3 GPa
SC  : a0=3.64 Ang,   K0= 9.0 GPa
--------------------------------


GGA
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FCC : a0=5.99 Ang,   K0=11.5 GPa
BCC : a0=4.74 Ang,   K0=12.2 GPa
SC  : a0=3.83 Ang,   K0= 7.5 GPa
--------------------------------


============================================
Experimental results:
C. Kittel, Introduction to Solid State Physics.
(John Wiley & Sons, New York, 1986)

FCC : a0=6.08 Ang,   K0=11.6 GPa

============================================
From VASP code (distributed with the code v4.6):
LDA
 element Sr_sv
fcc   V0=5.789 Ang,   K0=14.36 GPa
hcp   V0=3.252 Ang,   K0=13.04 GPa
bcc   V0=4.568 Ang,   K0=14.25 GPa
 sc   V0=3.637 Ang,   K0= 8.46 GPa
GGA-PW91
element Sr_sv
fcc   V0=5.998 Ang,   K0=11.69 GPa
hcp   V0=3.384 Ang,   K0=11.23 GPa
bcc   V0=4.737 Ang,   K0=12.17 GPa
 sc   V0=3.831 Ang,   K0= 7.10 GPa


Contact:
Marc Torrent
Service de PHysique de la Matire Condense
Commissariat  l'Energie Atomique
Arpajon - France

